2-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 566123
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C(=O)(c1c(c2c(n3cnnc3)ncc(c2)C)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: Cc1cnc(c(c1)c1ccccc1C(=O)N(C(C)C)C(C)C)n1cnnc1
• InChI: InChI=1S/C21H25N5O/c1-14(2)26(15(3)4)21(27)18-9-7-6-8-17(18)19-10-16(5)11-22-20(19)25-12-23-24-13-25/h6-15H,1-5H3
• InChIKey: IZMVSJBOTURXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-[5-methyl-2-(1,2,4-triazol-4-yl)pyridin-3-yl]benzamide
• 别名: N,N-diisopropyl-2-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1455824
• LogD (pH = 7.4): 3.1579883
• Log P: 3.158149
• 摩尔折射率: 119.7632 cm^3
• 极化性: 41.572647 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5